Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe2S4
XC: PBE
Energy:
-97.120366 Ha
(-2,642.78 eV, -60,943.9 kcal/mol)
Enthalpy:
-97.098701 Ha
(-2,642.19 eV, -60,930.4 kcal/mol)
ฮ(H โ E):
0.021665 Ha
(0.59 eV, 13.6 kcal/mol)
Entropy: 27.91 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 1
Genome:
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
Unit Cell
Pseudopotentials
Spin:
โ up
โ down
Atomic Spins:
Spin Data
| Atom |
Type |
Wannier |
DLY |
Bader |
ฮ(DโW) |
ฮ(BโW) |